Reac4Cat-Ontology: Harnessing the Power of Ontological Description Logic in Catalysis Research as a Practical Approach to Knowledge Inferences

Abstract Maximizing the use of digitally captured data is a key requirement for many of the late adopters of digital infrastructure. One of the newcomers is the chemical industry in the area of digitized laboratories. Here, tools and services that satisfy individual needs still need to be developed and distributed within the community. This work explores the potential of using graph databases — specifically those modeled via ontological knowledge graphs — to describe complex data linkages and draw logical conclusions. While knowledge graphs are not widely utilized in catalysis research, this study introduces a methodology to highlight their usability for semantic description and integration into diverse value chains with contact to the domain of (bio)chemistry and catalysis. A demonstration is performed how ontologies and their knowledge graphs can be applied to perform essential functions of semantic annotation to chemical reactions, which are difficult to model relational. Traditional data description methods can be neglected using description logic, showing how logical inferences at the machine level can enrich data. This work also illustrates the seamless integration of this enhanced data into process simulations, connecting semantic description with practical applications. The immediate benefits for catalysis research are emphasized and the development of new tools and services envisioned. By clarifying how these graphs can be integrated into existing workflows, researchers are empowered to make the most of digitally acquired data in catalytic processes. This practical methodology lays the foundation for improved decision-making and innovation, fostering advancements in the field of catalysis research.